[(1R,3S,3aS,6aR)-1-ethyl-5-methyl-3-(3-phenoxyphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 543160
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1cc(Oc3ccccc3)ccc1)(CO)CC)CN(C2)C
• Canonical SMILES: CC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-3-22(15-25)20-14-24(2)13-19(20)21(23-22)16-8-7-11-18(12-16)26-17-9-5-4-6-10-17/h4-12,19-21,23,25H,3,13-15H2,1-2H3/t19-,20+,21-,22+/m1/s1
• InChIKey: YPMNCXNNNXSAIR-MBDNFAEBSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-1-ethyl-5-methyl-3-(3-phenoxyphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-1-ethyl-5-methyl-3-(3-phenoxyphenyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-1-ethyl-5-methyl-3-(3-phenoxyphenyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.766268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5134115
• LogD (pH = 7.4): -0.42701283
• Log P: 2.837236
• 摩尔折射率: 103.9512 cm^3
• 极化性: 41.306923 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.95
• LOG S: -4.14
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5